CID 24842282

Fc 458

Structural Information

Molecular Formula
C16H24N2O2
SMILES
CC1=C(C(=CC=C1)C)OC(=O)CCN2CCN(CC2)C
InChI
InChI=1S/C16H24N2O2/c1-13-5-4-6-14(2)16(13)20-15(19)7-8-18-11-9-17(3)10-12-18/h4-6H,7-12H2,1-3H3
InChIKey
JIBHIXKPYYNGST-UHFFFAOYSA-N
Compound name
(2,6-dimethylphenyl) 3-(4-methylpiperazin-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.18378 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.191056 167.8
[M+Na]+ 299.172998 173.2
[M-H]- 275.176504 170.9
[M+NH4]+ 294.217603 181.3
[M+K]+ 315.146938 170.2
[M+H-H2O]+ 259.181040 158.6
[M+HCOO]- 321.181981 184.1
[M+CH3COO]- 335.197631 201.3
[M+Na-2H]- 297.158446 168.5
[M]+ 276.18323142 166.9
[M]- 276.18432858 166.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.